1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 638450
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(noc1CCC(=O)N1C[C@H]2N[C@@H](CC1)CC2)c1cnccc1
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c23-16(22-9-7-13-3-4-14(11-22)19-13)6-5-15-20-17(21-24-15)12-2-1-8-18-10-12/h1-2,8,10,13-14,19H,3-7,9,11H2/t13-,14+/m1/s1
• InChIKey: CJWQQNUJILUPRA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (1S*,6R*)-3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7806277
• LogD (pH = 7.4): -2.4016244
• Log P: 0.5866451
• 摩尔折射率: 99.3801 cm^3
• 极化性: 34.52794 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.17
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4